2-methylidenebutanamide;trimethylazanium;bromide

C8H19BrN2O — CID 87506814

IUPAC2-methylidenebutanamide;trimethylazanium;bromide
SMILESC=C(CC)C(N)=O.C[NH+](C)C.[Br-]
InChIInChI=1S/C5H9NO.C3H9N.BrH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H2,6,7);1-3H3;1H
InChIKeyGINNCLJSCXFULI-UHFFFAOYSA-N
MW239.16 g/mol
LogP-3.80
Rot. Bonds2

About 2-methylidenebutanamide;trimethylazanium;bromide

2-methylidenebutanamide;trimethylazanium;bromide (PubChem CID 87506814) has the molecular formula C8H19BrN2O and a molecular weight of 239.16 g/mol. Its IUPAC name is 2-methylidenebutanamide;trimethylazanium;bromide.

Molecular Properties

Compound Name2-methylidenebutanamide;trimethylazanium;bromide
PubChem CID87506814
Molecular FormulaC8H19BrN2O
Molecular Weight239.16 g/mol
Exact Mass238.07
IUPAC Name2-methylidenebutanamide;trimethylazanium;bromide
SMILESC=C(CC)C(N)=O.C[NH+](C)C.[Br-]
InChIInChI=1S/C5H9NO.C3H9N.BrH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H2,6,7);1-3H3;1H
InChIKeyGINNCLJSCXFULI-UHFFFAOYSA-N
XLogP-3.80
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 5-3.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanamide;trimethylazanium;bromide?
The IUPAC name of 2-methylidenebutanamide;trimethylazanium;bromide (CID 87506814) is 2-methylidenebutanamide;trimethylazanium;bromide.
What is the SMILES notation for 2-methylidenebutanamide;trimethylazanium;bromide?
The canonical SMILES for 2-methylidenebutanamide;trimethylazanium;bromide is C=C(CC)C(N)=O.C[NH+](C)C.[Br-].
What is the InChIKey of 2-methylidenebutanamide;trimethylazanium;bromide?
The InChIKey is GINNCLJSCXFULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C3H9N.BrH/c1-3-4(2)5(6)7;1-4(2)3;/h2-3H2,1H3,(H2,6,7);1-3H3;1H.
What are the key properties of 2-methylidenebutanamide;trimethylazanium;bromide?
2-methylidenebutanamide;trimethylazanium;bromide has a molecular weight of 239.16 g/mol, XLogP of -3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanamide;trimethylazanium;bromide is sourced from PubChem (CID 87506814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).